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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (E)-)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3139 49 A' 3090  
2 A 3054 39 A' 3015  
3 A 3046 31 A' 3015  
4 A 3039 24 A' 3015  
5 A 3036 21 A' 3015  
6 A 3016 76 A' 2940  
7 A 2922 3 A' 2919  
8 A 1659 -2 A' 1661  
9 A 1601 -9 A' 1610  
10 A 1456 23 A' 1433  
11 A 1413 -9 A' 1422  
12 A 1386 1 A' 1385  
13 A 1300 -16 A' 1316  
14 A 1286 -13 A' 1299  
15 A 1264 -16 A' 1280  
16 A 1180 14 A' 1166  
17 A 1073 36 A' 1037  
18 A 960 -25 A' 985  
19 A 881 19 A' 862  
20 A 461 -22 A' 483  
21 A 432 14 A' 418  
22 A 187 -25 A' 212  
23 A 2981 10 A" 2971  
24 A 1447 -6 A" 1453  
25 A 1046 29 A" 1017  
26 A 1042 40 A" 1002  
27 A 993 81 A" 912  
28 A 927 28 A" 899  
29 A 854 34 A" 820  
30 A 643 28 A" 615  
31 A 255        
32 A 200        
33 A 139 10 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9684

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.